HMDB0036061 RDKit 3D Safranal 25 25 0 0 0 0 0 0 0 0999 V2000 2.8362 0.3197 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 -0.2767 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 0.5552 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 2.0239 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 2.8517 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 0.0402 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 0.5741 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 0.6244 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 -1.4234 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -2.2401 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -1.7139 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -0.4887 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 1.0239 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 0.7945 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 2.3723 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 1.5511 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 0.6771 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 -0.1348 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -0.1870 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 0.8358 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 1.5328 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 -1.7620 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -1.8106 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -3.3414 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 -2.3981 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 3 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 4 15 1 0 7 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 11 25 1 0 M END